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BDBM742170

E3L037638
Internal ID: BDB037638
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037638/BDB037638.sdf
Basic Properties
Compound ID
E3L037638
Internal ID
BDB037638
Molecular formula
C31H33F3N6O4
Molecular weight
610.637000
Exact mass
610.251538
XLogP
4.0387
TPSA
120.5600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
NLKOCBKHTSEYIW-XCTPEJECSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)nn(C3CCOCC3)c21
Aliases
BDBM742170 (preferred) BDBM742170 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM742170 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742170 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037638/BDB037638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037638/BDB037638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037638/BDB037638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037638/BDB037638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037638/BDB037638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742170 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742170 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1